(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 819341
• 分子式: C17H23N3S2
• 平均质量: 333.51462
• 单一同位素质量: 333.13333975
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H23N3S2/c1-13-2-5-17(22-13)10-20-7-14-3-4-16(20)9-19(6-14)8-15-11-21-12-18-15/h2,5,11-12,14,16H,3-4,6-10H2,1H3/t14-,16+/m0/s1
• InChIKey: HKTLQIMCAORMGE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-thienyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07447477
• LogD (pH = 7.4): 1.6018947
• Log P: 3.3553283
• 摩尔折射率: 93.7172 cm^3
• 极化性: 36.273273 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.27
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4